Simulations of decohesion and slip of the Sigma(3) < 111 >
grain boundary in tungsten with non-empirically derived interatomic potentials:
the influence of boron interstitials
Dorfman S, Liubich V, Fuks D, Mundim KC
JOURNAL OF PHYSICS-CONDENSED MATTER
13 (31): 6719-6740 AUG 6 2001

Abstract:
Monte Carlo atomistic simulations of the properties Of Sigma (3) < 111 > grain boundaries in W are carried out. We demonstrate the influence of boron additive on the resistance of the grain boundary with respect to different shifts. The interatomic potentials used in these simulations are obtained from ab initio total-energy calculations. These calculations are performed in the framework of density functional theory in the coherent potential approximation. A recursion procedure for extracting A-B-type interatomic potentials is suggested.

KeyWords Plus:
EMBEDDED-ATOM-METHOD, ELECTRONIC-STRUCTURE, INTERGRANULAR COHESION, MOLECULAR-DYNAMICS, TRANSITION-METALS, VACANCY-FORMATION, PAIR POTENTIALS, ALLOYS, IMPURITIES, IRON

Addresses:
Dorfman S, Technion Israel Inst Technol, Dept Phys, IL-32000 Haifa, Israel
Technion Israel Inst Technol, Dept Phys, IL-32000 Haifa, Israel
Ben Gurion Univ Negev, Dept Mat Engn, IL-84105 Beer Sheva, Israel
Univ Brasilia, Inst Quim, BR-70919970 Brasilia, DF, Brazil

Publisher:          IOP PUBLISHING LTD, BRISTOL
IDS Number:    466UD
ISSN:                0953-8984